Molecular dynamics simulation of the dissolution process of a cellulose triacetate-II nano-sized crystal in DMSO.

@article{Hayakawa2011MolecularDS,
  title={Molecular dynamics simulation of the dissolution process of a cellulose triacetate-II nano-sized crystal in DMSO.},
  author={Daichi Hayakawa and Kazuyoshi Ueda and Chihiro Yamane and Hitomi Miyamoto and Fumitaka Horii},
  journal={Carbohydrate research},
  year={2011},
  volume={346 18},
  pages={2940-7}
}
An understanding of the dissolution process of cellulose derivatives is important not only for basic research but also for industrial purposes. We investigated the dissolution process of cellulose triacetate II (CTA II) nano-sized crystal in DMSO solvent using molecular dynamics simulations. The nano-sized crystal consists of 18 CTA chains. During the 9 ns simulation, it was observed that one chain (C01) located at the corner of the lozenge crystal was solvated by the DMSO molecules and moved… CONTINUE READING